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설정 상호작용×DMRG×
분야분광학분광학
계열Process / pipelineProcess / pipeline
기원 연도19601992
창시자Clemens RoothaanSteven White
유형Computational methodComputational method
원전Roothaan, C. C. J. (1960). New developments in molecular orbital theory. Reviews of Modern Physics, 32(2), 179-185. link ↗White, S. R. (1992). Density matrix formulation for quantum renormalization groups. Physical Review Letters, 69(19), 2863-2866. DOI ↗
별칭CI, configuration interaction method, CI calculationsDMRG, density matrix renormalization, tensor network
관련33
요약Configuration Interaction (CI) is a post-Hartree-Fock quantum chemistry method that improves upon mean-field molecular orbital theory by treating electron correlation through a linear combination of electronic configurations. Introduced by Roothaan in 1960, CI corrects for the fundamental limitation of single-determinant theory by allowing the wavefunction to be a superposition of excited-state Slater determinants, systematically accounting for electron-electron interactions.Density Matrix Renormalization Group (DMRG) is a powerful computational method for solving strongly correlated quantum systems, particularly one-dimensional lattice models and quantum chemistry problems. Introduced by White in 1992, DMRG uses a variational approach and tensor-network representation to efficiently describe quantum ground states and excitations, achieving numerical accuracy competitive with exact diagonalization for systems that other methods cannot treat.
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